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91182-00-2 molecular structure
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ethyl 4-(ethylamino)-3-nitrobenzoate

ChemBase ID: 229572
Molecular Formular: C11H14N2O4
Molecular Mass: 238.23986
Monoisotopic Mass: 238.09535694
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)OCC)ccc1NCC)[O-]
Canonical SMILES:
CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])NCC
InChI:
InChI=1S/C11H14N2O4/c1-3-12-9-6-5-8(11(14)17-4-2)7-10(9)13(15)16/h5-7,12H,3-4H2,1-2H3
InChIKey:
IMXVAPWRGKQKOG-UHFFFAOYSA-N

Cite this record

CBID:229572 http://www.chembase.cn/molecule-229572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(ethylamino)-3-nitrobenzoate
IUPAC Traditional name
ethyl 4-(ethylamino)-3-nitrobenzoate
Synonyms
4-Ethylamino-3-nitro-benzoic acid ethyl ester
CAS Number
91182-00-2
MDL Number
MFCD03147222
PubChem SID
164285482
PubChem CID
3728418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02331 external link Add to cart Please log in.
Data Source Data ID
PubChem 3728418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.132747  H Acceptors
H Donor LogD (pH = 5.5) 2.753101 
LogD (pH = 7.4) 2.7531009  Log P 2.753101 
Molar Refractivity 65.099 cm3 Polarizability 23.340042 Å3
Polar Surface Area 84.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
92 - 94°C expand Show data source
Hydrophobicity(logP)
3.402 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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